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Chemical ID: 6773259
Chemical ID:
6773259
Name [?]:
2-[[5-imino-4-(3-methoxyphenyl)-7-methyl-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,7,10-trien-3-yl]sulfanyl]-N-sec-butyl-acetamide
SMILES [?]:
CCC(C)NC(=O)CSc1nc2c(c(n[nH]2)C)c(=N)n1c3cccc(c3)OC
InChi [?]:
InChI=1/C19H24N6O2S/c1-5-11(2)21-15(26)10-28-19-22-18-16(12(3)23-24-18)17(20)25(19)13-7-6-8-14(9-13)27-4/h6-9,11,20H,5,10H2,1-4H3,(H,21,26)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,4,17,28,2,23,22,24,26,8,3,14,21,25,6,13,18,12,10,19,5,11,15,16,20,7,27,9/rA:28cCCCCNCOCSCNCCCNNCCNNCCCCCCOC/rB:s1;s2;s3;s3;s5;d6;s6;s8;s9;d10;s11;d12;s13;d14;s12s15;s14;s13;w18;s10s18;s20;s21;d22;s23;d24;d21s25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H24N6O2S |
All Atoms: | 52 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1359 |
Area: | 614.228 |
Solvation: | -5.21984 |
Coulombic: | -60.7567 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 400.499 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.43 |
LogP (Chemaxon): | 2.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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